Showing NP-Card for Versisponic acid A (NP0003486)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:43:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003486 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Versisponic acid A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Versisponic acid A is found in Laetiporus sulphureus and Laetiporus versisporus. It was first documented in 2000 (PMID: 11045442). Based on a literature review very few articles have been published on (2R,5Z)-2-[(2S,5S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-7-hydroxy-6-methylhept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003486 (Versisponic acid A)Mrv1652307012117093D 83 86 0 0 0 0 999 V2000 7.3957 -1.5123 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 -0.2136 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 0.3544 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 1.6199 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7495 1.3281 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4545 0.2787 0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8133 0.7657 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 2.0074 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -0.0094 2.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -0.4228 0.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0110 -1.4458 1.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5868 -1.9576 0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6803 -3.2208 0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -1.0036 0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1486 -1.6464 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -0.5066 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 0.4668 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 1.2982 -1.2565 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4777 0.9975 -1.1923 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8886 0.2352 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5795 1.0826 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.7688 -0.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5259 2.0543 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 0.8231 -1.8899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2149 0.9187 -2.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0553 0.5344 -0.9139 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5092 1.6870 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 -0.4703 0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9198 -1.8708 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -0.2791 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -0.4180 0.1702 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5234 -0.5368 1.5975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0953 -1.0849 1.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2131 0.3502 0.9572 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6084 0.6021 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -2.3543 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -1.6053 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 -1.5515 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -0.1046 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 2.1903 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 2.3100 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.8684 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 2.2875 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -0.4962 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.8097 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -1.0519 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.9660 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.2294 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -2.0981 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -3.4911 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -2.1860 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -2.4524 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -0.9893 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 2.3662 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.2962 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 1.9986 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 0.4372 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.1709 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 0.9396 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 0.8359 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 2.5526 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 2.0445 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 2.7812 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 1.6599 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -0.1211 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 0.3362 -3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 1.9809 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 0.0925 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 2.4642 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 -2.2933 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 -2.5095 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 -1.8595 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.2879 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3341 -1.2605 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 0.1921 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.3174 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 -1.2779 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 0.4054 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -2.1825 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -1.0500 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 1.1807 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.4805 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8170 1.4845 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 17 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 20 10 1 0 0 0 0 31 22 1 0 0 0 0 20 14 1 0 0 0 0 33 16 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 6 0 0 0 9 45 1 0 0 0 0 10 46 1 6 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 1 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 6 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 6 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 M END 3D MOL for NP0003486 (Versisponic acid A)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 7.3957 -1.5123 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 -0.2136 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 0.3544 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 1.6199 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 1.3281 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 0.2787 0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8133 0.7657 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 2.0074 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -0.0094 2.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -0.4228 0.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0110 -1.4458 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -1.9576 0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6803 -3.2208 0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -1.0036 0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1486 -1.6464 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -0.5066 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 0.4668 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 1.2982 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 0.9975 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 0.2352 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5795 1.0826 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.7688 -0.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5259 2.0543 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 0.8231 -1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 0.9187 -2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 0.5344 -0.9139 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5092 1.6870 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 -0.4703 0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9198 -1.8708 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -0.2791 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -0.4180 0.1702 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5234 -0.5368 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -1.0849 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 0.3502 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6084 0.6021 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -2.3543 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -1.6053 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 -1.5515 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -0.1046 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 2.1903 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 2.3100 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.8684 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 2.2875 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -0.4962 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.8097 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -1.0519 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.9660 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.2294 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -2.0981 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -3.4911 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -2.1860 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -2.4524 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -0.9893 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 2.3662 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.2962 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 1.9986 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 0.4372 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.1709 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 0.9396 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 0.8359 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 2.5526 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 2.0445 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 2.7812 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 1.6599 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -0.1211 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 0.3362 -3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 1.9809 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 0.0925 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 2.4642 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 -2.2933 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 -2.5095 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 -1.8595 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.2879 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3341 -1.2605 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 0.1921 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.3174 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 -1.2779 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 0.4054 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -2.1825 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -1.0500 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 1.1807 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.4805 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8170 1.4845 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 17 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 6 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 2 34 1 0 34 35 1 0 20 10 1 0 31 22 1 0 20 14 1 0 33 16 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 6 9 45 1 0 10 46 1 6 11 47 1 0 11 48 1 0 12 49 1 1 13 50 1 0 15 51 1 0 15 52 1 0 15 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 21 58 1 0 21 59 1 0 21 60 1 0 23 61 1 0 23 62 1 0 23 63 1 0 24 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 26 68 1 6 27 69 1 0 29 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 30 75 1 0 31 76 1 6 32 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 34 81 1 0 34 82 1 0 35 83 1 0 M END 3D SDF for NP0003486 (Versisponic acid A)Mrv1652307012117093D 83 86 0 0 0 0 999 V2000 7.3957 -1.5123 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 -0.2136 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 0.3544 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 1.6199 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7495 1.3281 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4545 0.2787 0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8133 0.7657 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 2.0074 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -0.0094 2.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -0.4228 0.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0110 -1.4458 1.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5868 -1.9576 0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6803 -3.2208 0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -1.0036 0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1486 -1.6464 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -0.5066 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 0.4668 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 1.2982 -1.2565 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4777 0.9975 -1.1923 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8886 0.2352 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5795 1.0826 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.7688 -0.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5259 2.0543 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 0.8231 -1.8899 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2149 0.9187 -2.0744 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0553 0.5344 -0.9139 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5092 1.6870 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 -0.4703 0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9198 -1.8708 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -0.2791 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -0.4180 0.1702 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5234 -0.5368 1.5975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0953 -1.0849 1.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2131 0.3502 0.9572 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6084 0.6021 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -2.3543 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -1.6053 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 -1.5515 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -0.1046 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 2.1903 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 2.3100 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.8684 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 2.2875 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -0.4962 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.8097 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -1.0519 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.9660 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.2294 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -2.0981 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -3.4911 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -2.1860 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -2.4524 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -0.9893 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 2.3662 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.2962 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 1.9986 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 0.4372 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.1709 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 0.9396 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 0.8359 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 2.5526 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 2.0445 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 2.7812 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 1.6599 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -0.1211 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 0.3362 -3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 1.9809 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 0.0925 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 2.4642 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 -2.2933 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 -2.5095 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 -1.8595 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.2879 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3341 -1.2605 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 0.1921 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.3174 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 -1.2779 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 0.4054 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -2.1825 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -1.0500 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 1.1807 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.4805 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8170 1.4845 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 17 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 20 10 1 0 0 0 0 31 22 1 0 0 0 0 20 14 1 0 0 0 0 33 16 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 6 0 0 0 9 45 1 0 0 0 0 10 46 1 6 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 1 0 0 0 13 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 6 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 6 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 M END > <DATABASE_ID> NP0003486 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O5/c1-18(17-31)8-7-9-19(26(34)35)22-16-25(33)30(6)21-10-11-23-27(2,3)24(32)13-14-28(23,4)20(21)12-15-29(22,30)5/h8,19,22-25,31-33H,7,9-17H2,1-6H3,(H,34,35)/b18-8-/t19-,22-,23+,24+,25+,28-,29-,30-/m1/s1 > <INCHI_KEY> SOVHMVOSATVEJW-HUVVMHTFSA-N > <FORMULA> C30H48O5 > <MOLECULAR_WEIGHT> 488.709 > <EXACT_MASS> 488.350174646 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.634096113500235 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,5Z)-2-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-7-hydroxy-6-methylhept-5-enoic acid > <ALOGPS_LOGP> 4.62 > <JCHEM_LOGP> 4.130815714333335 > <ALOGPS_LOGS> -4.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 16.644023639973387 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.655904099734172 > <JCHEM_PKA_STRONGEST_BASIC> -0.28399676762845594 > <JCHEM_POLAR_SURFACE_AREA> 97.99000000000001 > <JCHEM_REFRACTIVITY> 139.52620000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.54e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,5Z)-2-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-7-hydroxy-6-methylhept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003486 (Versisponic acid A)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 7.3957 -1.5123 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 -0.2136 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 0.3544 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 1.6199 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 1.3281 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 0.2787 0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8133 0.7657 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 2.0074 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -0.0094 2.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -0.4228 0.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0110 -1.4458 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -1.9576 0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6803 -3.2208 0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -1.0036 0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1486 -1.6464 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -0.5066 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 0.4668 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9912 1.2982 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 0.9975 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 0.2352 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5795 1.0826 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.7688 -0.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5259 2.0543 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 0.8231 -1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 0.9187 -2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 0.5344 -0.9139 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5092 1.6870 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 -0.4703 0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9198 -1.8708 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -0.2791 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -0.4180 0.1702 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5234 -0.5368 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -1.0849 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 0.3502 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6084 0.6021 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -2.3543 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -1.6053 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 -1.5515 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -0.1046 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 2.1903 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 2.3100 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.8684 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 2.2875 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -0.4962 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.8097 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -1.0519 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.9660 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.2294 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -2.0981 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -3.4911 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -2.1860 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -2.4524 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -0.9893 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 2.3662 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.2962 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 1.9986 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 0.4372 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.1709 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 0.9396 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 0.8359 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 2.5526 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 2.0445 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 2.7812 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 1.6599 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -0.1211 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 0.3362 -3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 1.9809 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 0.0925 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 2.4642 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 -2.2933 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 -2.5095 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 -1.8595 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.2879 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3341 -1.2605 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1341 0.1921 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.3174 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 -1.2779 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 0.4054 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -2.1825 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -1.0500 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 1.1807 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.4805 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8170 1.4845 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 17 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 6 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 2 34 1 0 34 35 1 0 20 10 1 0 31 22 1 0 20 14 1 0 33 16 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 6 9 45 1 0 10 46 1 6 11 47 1 0 11 48 1 0 12 49 1 1 13 50 1 0 15 51 1 0 15 52 1 0 15 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 21 58 1 0 21 59 1 0 21 60 1 0 23 61 1 0 23 62 1 0 23 63 1 0 24 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 26 68 1 6 27 69 1 0 29 70 1 0 29 71 1 0 29 72 1 0 30 73 1 0 30 74 1 0 30 75 1 0 31 76 1 6 32 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 34 81 1 0 34 82 1 0 35 83 1 0 M END PDB for NP0003486 (Versisponic acid A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 7.396 -1.512 -0.772 0.00 0.00 C+0 HETATM 2 C UNK 0 6.799 -0.214 -0.321 0.00 0.00 C+0 HETATM 3 C UNK 0 5.930 0.354 -1.120 0.00 0.00 C+0 HETATM 4 C UNK 0 5.256 1.620 -0.830 0.00 0.00 C+0 HETATM 5 C UNK 0 3.749 1.328 -0.864 0.00 0.00 C+0 HETATM 6 C UNK 0 3.454 0.279 0.194 0.00 0.00 C+0 HETATM 7 C UNK 0 3.813 0.766 1.540 0.00 0.00 C+0 HETATM 8 O UNK 0 4.056 2.007 1.749 0.00 0.00 O+0 HETATM 9 O UNK 0 3.925 -0.009 2.678 0.00 0.00 O+0 HETATM 10 C UNK 0 2.190 -0.423 0.024 0.00 0.00 C+0 HETATM 11 C UNK 0 2.011 -1.446 1.149 0.00 0.00 C+0 HETATM 12 C UNK 0 0.587 -1.958 0.968 0.00 0.00 C+0 HETATM 13 O UNK 0 0.680 -3.221 0.388 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.024 -1.004 0.037 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.149 -1.646 -1.324 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.376 -0.507 0.391 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.837 0.467 -0.398 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.991 1.298 -1.256 0.00 0.00 C+0 HETATM 19 C UNK 0 0.478 0.998 -1.192 0.00 0.00 C+0 HETATM 20 C UNK 0 0.889 0.235 0.017 0.00 0.00 C+0 HETATM 21 C UNK 0 0.580 1.083 1.222 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.319 0.769 -0.443 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.526 2.054 0.259 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.753 0.823 -1.890 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.215 0.919 -2.074 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.055 0.534 -0.914 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.509 1.687 -0.229 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.468 -0.470 0.007 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.920 -1.871 -0.440 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.118 -0.279 1.377 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.996 -0.418 0.170 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.523 -0.537 1.597 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.095 -1.085 1.530 0.00 0.00 C+0 HETATM 34 C UNK 0 7.213 0.350 0.957 0.00 0.00 C+0 HETATM 35 O UNK 0 8.608 0.602 0.999 0.00 0.00 O+0 HETATM 36 H UNK 0 6.899 -2.354 -0.269 0.00 0.00 H+0 HETATM 37 H UNK 0 7.371 -1.605 -1.889 0.00 0.00 H+0 HETATM 38 H UNK 0 8.488 -1.552 -0.510 0.00 0.00 H+0 HETATM 39 H UNK 0 5.645 -0.105 -2.094 0.00 0.00 H+0 HETATM 40 H UNK 0 5.581 2.190 0.021 0.00 0.00 H+0 HETATM 41 H UNK 0 5.402 2.310 -1.724 0.00 0.00 H+0 HETATM 42 H UNK 0 3.571 0.868 -1.842 0.00 0.00 H+0 HETATM 43 H UNK 0 3.265 2.288 -0.672 0.00 0.00 H+0 HETATM 44 H UNK 0 4.267 -0.496 -0.019 0.00 0.00 H+0 HETATM 45 H UNK 0 4.535 -0.810 2.680 0.00 0.00 H+0 HETATM 46 H UNK 0 2.229 -1.052 -0.925 0.00 0.00 H+0 HETATM 47 H UNK 0 1.986 -0.966 2.152 0.00 0.00 H+0 HETATM 48 H UNK 0 2.767 -2.229 1.146 0.00 0.00 H+0 HETATM 49 H UNK 0 0.058 -2.098 1.930 0.00 0.00 H+0 HETATM 50 H UNK 0 1.610 -3.491 0.189 0.00 0.00 H+0 HETATM 51 H UNK 0 0.731 -2.186 -1.669 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.930 -2.452 -1.164 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.619 -0.989 -2.083 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.187 2.366 -0.937 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.269 1.296 -2.336 0.00 0.00 H+0 HETATM 56 H UNK 0 0.992 1.999 -1.296 0.00 0.00 H+0 HETATM 57 H UNK 0 0.824 0.437 -2.091 0.00 0.00 H+0 HETATM 58 H UNK 0 0.515 2.171 0.923 0.00 0.00 H+0 HETATM 59 H UNK 0 1.267 0.940 2.062 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.438 0.836 1.588 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.559 2.553 0.564 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.154 2.045 1.142 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.968 2.781 -0.485 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.267 1.660 -2.440 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.385 -0.121 -2.360 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.496 0.336 -3.001 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.490 1.981 -2.344 0.00 0.00 H+0 HETATM 68 H UNK 0 -7.009 0.093 -1.334 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.539 2.464 -0.836 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.253 -2.293 -1.197 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.822 -2.510 0.482 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.981 -1.859 -0.714 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.499 0.288 2.070 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.334 -1.260 1.863 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.134 0.192 1.238 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.569 -1.317 -0.370 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.105 -1.278 2.181 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.465 0.405 2.138 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.235 -2.183 1.297 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.597 -1.050 2.495 0.00 0.00 H+0 HETATM 81 H UNK 0 6.649 1.181 1.361 0.00 0.00 H+0 HETATM 82 H UNK 0 7.093 -0.481 1.720 0.00 0.00 H+0 HETATM 83 H UNK 0 8.817 1.484 0.605 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 34 CONECT 3 2 4 39 CONECT 4 3 5 40 41 CONECT 5 4 6 42 43 CONECT 6 5 7 10 44 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 45 CONECT 10 6 11 20 46 CONECT 11 10 12 47 48 CONECT 12 11 13 14 49 CONECT 13 12 50 CONECT 14 12 15 16 20 CONECT 15 14 51 52 53 CONECT 16 14 17 33 CONECT 17 16 18 22 CONECT 18 17 19 54 55 CONECT 19 18 20 56 57 CONECT 20 19 21 10 14 CONECT 21 20 58 59 60 CONECT 22 17 23 24 31 CONECT 23 22 61 62 63 CONECT 24 22 25 64 65 CONECT 25 24 26 66 67 CONECT 26 25 27 28 68 CONECT 27 26 69 CONECT 28 26 29 30 31 CONECT 29 28 70 71 72 CONECT 30 28 73 74 75 CONECT 31 28 32 22 76 CONECT 32 31 33 77 78 CONECT 33 32 16 79 80 CONECT 34 2 35 81 82 CONECT 35 34 83 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 9 CONECT 46 10 CONECT 47 11 CONECT 48 11 CONECT 49 12 CONECT 50 13 CONECT 51 15 CONECT 52 15 CONECT 53 15 CONECT 54 18 CONECT 55 18 CONECT 56 19 CONECT 57 19 CONECT 58 21 CONECT 59 21 CONECT 60 21 CONECT 61 23 CONECT 62 23 CONECT 63 23 CONECT 64 24 CONECT 65 24 CONECT 66 25 CONECT 67 25 CONECT 68 26 CONECT 69 27 CONECT 70 29 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 30 CONECT 76 31 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 33 CONECT 81 34 CONECT 82 34 CONECT 83 35 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0003486 (Versisponic acid A)[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0003486 (Versisponic acid A)InChI=1S/C30H48O5/c1-18(17-31)8-7-9-19(26(34)35)22-16-25(33)30(6)21-10-11-23-27(2,3)24(32)13-14-28(23,4)20(21)12-15-29(22,30)5/h8,19,22-25,31-33H,7,9-17H2,1-6H3,(H,34,35)/b18-8-/t19-,22-,23+,24+,25+,28-,29-,30-/m1/s1 3D Structure for NP0003486 (Versisponic acid A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H48O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 488.7090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 488.35017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,5Z)-2-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-7-hydroxy-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,5Z)-2-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-7-hydroxy-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C\C(CO)=C\CC[C@H]([C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O5/c1-18(17-31)8-7-9-19(26(34)35)22-16-25(33)30(6)21-10-11-23-27(2,3)24(32)13-14-28(23,4)20(21)12-15-29(22,30)5/h8,19,22-25,31-33H,7,9-17H2,1-6H3,(H,34,35)/b18-8-/t19-,22-,23?,24+,25+,28-,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SOVHMVOSATVEJW-HUVVMHTFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA008102 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437216 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585362 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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